(3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid

C28H40FN5O5 — CID 70872169

IUPAC(3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(O)C3CC3)CN(C(=O)O)C2)nnn1-c1ccccc1F
InChIInChI=1S/C28H40FN5O5/c1-18(2)15-33(21-14-20(26(35)19-11-12-19)16-32(17-21)28(37)38)27(36)25-24(10-6-7-13-39-3)34(31-30-25)23-9-5-4-8-22(23)29/h4-5,8-9,18-21,26,35H,6-7,10-17H2,1-3H3,(H,37,38)/t20-,21+,26?/m1/s1
InChIKeyXDRUTQBVKRHBQX-CFNLWSCMSA-N
MW545.66 g/mol
LogP3.61
Rot. Bonds12

About (3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid

(3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid (PubChem CID 70872169) has the molecular formula C28H40FN5O5 and a molecular weight of 545.66 g/mol. Its IUPAC name is (3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
PubChem CID70872169
Molecular FormulaC28H40FN5O5
Molecular Weight545.66 g/mol
Exact Mass545.30
IUPAC Name(3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(O)C3CC3)CN(C(=O)O)C2)nnn1-c1ccccc1F
InChIInChI=1S/C28H40FN5O5/c1-18(2)15-33(21-14-20(26(35)19-11-12-19)16-32(17-21)28(37)38)27(36)25-24(10-6-7-13-39-3)34(31-30-25)23-9-5-4-8-22(23)29/h4-5,8-9,18-21,26,35H,6-7,10-17H2,1-3H3,(H,37,38)/t20-,21+,26?/m1/s1
InChIKeyXDRUTQBVKRHBQX-CFNLWSCMSA-N
XLogP3.61
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid (CID 70872169) is (3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid is COCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(O)C3CC3)CN(C(=O)O)C2)nnn1-c1ccccc1F.
What is the InChIKey of (3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid?
The InChIKey is XDRUTQBVKRHBQX-CFNLWSCMSA-N. The full InChI is InChI=1S/C28H40FN5O5/c1-18(2)15-33(21-14-20(26(35)19-11-12-19)16-32(17-21)28(37)38)27(36)25-24(10-6-7-13-39-3)34(31-30-25)23-9-5-4-8-22(23)29/h4-5,8-9,18-21,26,35H,6-7,10-17H2,1-3H3,(H,37,38)/t20-,21+,26?/m1/s1.
What are the key properties of (3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid?
(3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid has a molecular weight of 545.66 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 70872169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).